[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate

C13H24O3 — CID 15349892

IUPAC[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C13H24O3/c1-13(2,3)12(15)16-9-11-6-4-10(8-14)5-7-11/h10-11,14H,4-9H2,1-3H3
InChIKeyYBVUKYHNYMSBHM-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.37
Rot. Bonds3

About [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate

[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate (PubChem CID 15349892) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
PubChem CID15349892
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C13H24O3/c1-13(2,3)12(15)16-9-11-6-4-10(8-14)5-7-11/h10-11,14H,4-9H2,1-3H3
InChIKeyYBVUKYHNYMSBHM-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester
CID 11073869
Tert-butyl trans-4-(hydroxymethyl)cyclohexanecarboxylate
CID 129146301
Cyclohexane-1,4-diyldimethanediyl diacetate
CID 238833
Ethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 13548163
Cyclohexanedimethanol monoacetate
CID 18183521
[4-(Hydroxymethyl)cyclohexyl]methyl 2,2-difluoroacetate
CID 58225905
[4-(Hydroxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate
CID 59602441
Acetic acid;2-cyclohexylethanol
CID 69234859
Ethyl trans-4-fluoro-4-(hydroxymethyl)cyclohexanecarboxylate
CID 122669085
[4-(Propanoyloxymethyl)cyclohexyl]methyl propanoate
CID 239436
trans-4-(Acetoxymethyl)cyclohexanecarboxylic acid
CID 11310157
Cyclohexylmethyl 2,2-dimethylpropanoate
CID 59028828

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate (CID 15349892) is [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1CCC(CO)CC1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate?
The InChIKey is YBVUKYHNYMSBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-13(2,3)12(15)16-9-11-6-4-10(8-14)5-7-11/h10-11,14H,4-9H2,1-3H3.
What are the key properties of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate?
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate has a molecular weight of 228.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15349892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).